MMsINC Database Search


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MMsINC code: MMs00731938

Type: Neutral
Formula: C₁₄H₂₀N₂O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)CCCC)CC(=O)N

InChI:

InChI=1/C14H20N2O2S/c1-2-3-4-11-5-7-12(8-6-11)16-14(18)10-19-9-13(15)17/h5-8H,2-4,9-10H2,1H3,(H2,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2368 kcal/mol

Physical Properties
Molecular Weight: 280.392 g/mol	logS: -4.87699	SlogP: 2.18617	Reactive groups: 0

Topological Properties
Globularity: 0.0249014	Sterimol/B1: 2.12953	Sterimol/B2: 3.03145	Sterimol/B3: 4.33294
Sterimol/B4: 5.06743	Sterimol/L: 20.4684

Surface and Volume Properties
Accessible surface: 569.89	Positive charged surface: 381.829	Negative charged surface: 188.061	Volume: 276.5
Hydrophobic surface: 358.446	Hydrophilic surface: 211.444

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.